System and Method for Grouping Precursor and Fragment Ions Using Selected Ion Chromatograms

摘要

LC/MS data generated by an LC/MS system is analyzed to determine groupings of ions associated with originating molecules. Ions arc grouped initially according to retention time, for example, using retention time or chromatographic peaks in mass chromatograms. After initial groupings are determined based on retention time, ion peak shapes are compared to determine whether ions should be excluded. Ions having peak shapes not matching other ions, or alternatively a reference peak shape, are excluded from the group.